difenoconazole_RS_CONF116_gas

Title:	difenoconazole_RS_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438416
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF116_gas
Cl	1.664486	-0.829980	-2.688425
Cl	-7.261207	3.024079	1.169344
O	3.170107	0.176528	-0.383051
O	2.433266	-0.143760	1.701114
O	-3.094656	-0.222360	-1.353406
N	4.138810	-2.246820	0.595132
N	4.630264	-2.431001	1.823662
N	6.292814	-2.327304	0.319836
C	2.307740	-0.601955	0.393224
C	3.591718	1.315791	0.357552
C	2.736272	-2.075030	0.351996
C	2.725397	1.232886	1.614287
C	0.865421	-0.478886	-0.095705
C	5.078699	1.255598	0.640984
C	0.497716	-0.563466	-1.437762
C	-0.162150	-0.316492	0.828405
C	-0.822847	-0.453196	-1.840340
C	-1.490451	-0.210422	0.454844
C	-1.817802	-0.272614	-0.892197
C	5.145460	-2.177599	-0.288734
C	5.922453	-2.477234	1.610117
C	-4.024512	0.550400	-0.720119
C	-5.282987	0.004732	-0.520109
C	-3.760930	1.860455	-0.341362
C	-6.284640	0.768710	0.056365
C	-4.759322	2.619969	0.244963
C	-6.017453	2.072117	0.442223
H	3.357443	2.211027	-0.226029
H	2.497741	-2.500454	-0.622070
H	2.181515	-2.634099	1.104257
H	3.245604	1.535855	2.522906
H	1.810279	1.829909	1.516116
H	5.649702	1.121996	-0.276978
H	5.409144	2.186520	1.104743
H	5.324721	0.435635	1.316681
H	0.084672	-0.277851	1.880461
H	-1.083297	-0.513841	-2.888151
H	-2.255635	-0.090223	1.210087
H	4.989610	-2.022039	-1.344869
H	6.625355	-2.632863	2.413535
H	-5.479929	-1.014818	-0.823521
H	-2.784113	2.296144	-0.506913
H	-7.267817	0.346261	0.209563
H	-4.559295	3.640931	0.538793

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731052
Cl2	C27	1.726806
O3	C9	1.397253
O3	C10	1.422733
O4	C9	1.391501
O4	C12	1.409976
O5	C19	1.358527
O5	C22	1.364860
N6	N7	1.335940
N6	C11	1.433785
N6	C20	1.341400
N7	C21	1.310531
N8	C20	1.307360
N8	C21	1.350730
C9	C11	1.534695
C9	C13	1.527901
C10	C14	1.514949
C10	H28	1.094029
C10	C12	1.528649
C11	H29	1.089352
C11	H30	1.089133
C12	H32	1.097048
C12	H31	1.089951
C13	C16	1.391493
C13	C15	1.394087
C14	H34	1.091275
C14	H33	1.089288
C14	H35	1.090611
C15	C17	1.384960
C16	H36	1.081312
C16	C18	1.383901
C17	C19	1.386189
C17	H37	1.081397
C18	H38	1.081825
C18	C19	1.387640
C20	H39	1.078846
C21	H40	1.078783
C22	C24	1.388948
C22	C23	1.386188
C23	C25	1.385386
C23	H41	1.081817
C24	H42	1.082314
C24	C26	1.384711
C25	H43	1.081004
C25	C27	1.385332
C26	H44	1.081069
C26	C27	1.386343

Total SCF energy

	Value	Units
Total Energy	-2044.66892233	Eh
Nuclear Repulsion	2701.96142385	Eh
Electronic Energy	-4746.63034618	Eh
One Electron Energy	-8173.89566399	Eh
Two Electron Energy	3427.26531780	Eh
Potential Energy	-4083.38438516	Eh
Kinetic Energy	2038.71546283	Eh
Virial Ratio	2.00292020
Dispersion correction	-0.024940038	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.15307	-25.19056	-1.03749
y	0.51733	0.30907	0.82640
z	8.69423	-8.70202	-0.00779
μ [Debye]			3.37149

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66892233	Eh
Final Single Point Energy	-2044.69386237
Nuclear Repulsion	2701.96142385	Eh
Dispersion correction	-0.024940038	Eh

Report data

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